4-(4-chloro-2-methylphenoxy)-N-(3-fluorophenyl)butanamide

C17H17ClFNO2 — CID 3111271

IUPAC4-(4-chloro-2-methylphenoxy)-N-(3-fluorophenyl)butanamide
SMILESCc1cc(Cl)ccc1OCCCC(=O)Nc1cccc(F)c1
InChIInChI=1S/C17H17ClFNO2/c1-12-10-13(18)7-8-16(12)22-9-3-6-17(21)20-15-5-2-4-14(19)11-15/h2,4-5,7-8,10-11H,3,6,9H2,1H3,(H,20,21)
InChIKeyJHZZTHPBZQVNKB-UHFFFAOYSA-N
MW321.78 g/mol
LogP4.59
Rot. Bonds6

About 4-(4-chloro-2-methylphenoxy)-N-(3-fluorophenyl)butanamide

4-(4-chloro-2-methylphenoxy)-N-(3-fluorophenyl)butanamide (PubChem CID 3111271) has the molecular formula C17H17ClFNO2 and a molecular weight of 321.78 g/mol. Its IUPAC name is 4-(4-chloro-2-methylphenoxy)-N-(3-fluorophenyl)butanamide.

Molecular Properties

Compound Name4-(4-chloro-2-methylphenoxy)-N-(3-fluorophenyl)butanamide
PubChem CID3111271
Molecular FormulaC17H17ClFNO2
Molecular Weight321.78 g/mol
Exact Mass321.09
IUPAC Name4-(4-chloro-2-methylphenoxy)-N-(3-fluorophenyl)butanamide
SMILESCc1cc(Cl)ccc1OCCCC(=O)Nc1cccc(F)c1
InChIInChI=1S/C17H17ClFNO2/c1-12-10-13(18)7-8-16(12)22-9-3-6-17(21)20-15-5-2-4-14(19)11-15/h2,4-5,7-8,10-11H,3,6,9H2,1H3,(H,20,21)
InChIKeyJHZZTHPBZQVNKB-UHFFFAOYSA-N
XLogP4.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.78
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methylphenoxy)-N-(3-fluorophenyl)butanamide?
The IUPAC name of 4-(4-chloro-2-methylphenoxy)-N-(3-fluorophenyl)butanamide (CID 3111271) is 4-(4-chloro-2-methylphenoxy)-N-(3-fluorophenyl)butanamide.
What is the SMILES notation for 4-(4-chloro-2-methylphenoxy)-N-(3-fluorophenyl)butanamide?
The canonical SMILES for 4-(4-chloro-2-methylphenoxy)-N-(3-fluorophenyl)butanamide is Cc1cc(Cl)ccc1OCCCC(=O)Nc1cccc(F)c1.
What is the InChIKey of 4-(4-chloro-2-methylphenoxy)-N-(3-fluorophenyl)butanamide?
The InChIKey is JHZZTHPBZQVNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO2/c1-12-10-13(18)7-8-16(12)22-9-3-6-17(21)20-15-5-2-4-14(19)11-15/h2,4-5,7-8,10-11H,3,6,9H2,1H3,(H,20,21).
What are the key properties of 4-(4-chloro-2-methylphenoxy)-N-(3-fluorophenyl)butanamide?
4-(4-chloro-2-methylphenoxy)-N-(3-fluorophenyl)butanamide has a molecular weight of 321.78 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylphenoxy)-N-(3-fluorophenyl)butanamide is sourced from PubChem (CID 3111271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).